Drug Information| Drug ID: | NPD303 |
| Drug Name: | |
| Molecular Formula: | C10H15N3S |
| Canonical SMILES: | C=CCN1CCc2c(CC1)sc(=N)[nH]2 |
| Standard InCHI: | InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12) |
| Standard InCHIKey: | DHSSDEDRBUKTQY-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD303Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.5797 | NPC39250 |
| TTD | DNC001406; DNC000312 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 104870; 5374 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 209.10 |
| ALogP | 0.3861 |
| MLogP | 2.12 |
| XLogP | 1.249 |
| HDA | 3 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| TPSA | 64.42 |
| RO5 Violation | 0 |